Chlorine in PDB 5zun: Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 3L

All present enzymatic activity of Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 3L:
3.1.1.23;

The structure of Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 3L, PDB code: 5zun was solved by S.Sogabe, Y.Zama, W.Lane, G.Snell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 1.35
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	95.149, 127.224, 60.250, 90.00, 90.00, 90.00
R / Rfree (%)	14.7 / 16

The binding sites of Chlorine atom in the Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 3L (pdb code 5zun). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 3L, PDB code: 5zun:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 3L


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 3L within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:19.5 occ:1.00 CL1 A:9JX401 0.0 19.5 1.0 C14 A:9JX401 1.7 14.2 1.0 C7 A:9JX401 2.7 14.8 1.0 C12 A:9JX401 2.7 13.1 1.0 C11 A:9JX401 3.0 11.3 1.0 C8 A:9JX401 3.4 9.9 1.0 SD A:MET88 3.5 15.8 0.5 CE A:MET88 3.6 16.8 0.5 CB A:ALA51 3.6 8.0 1.0 C5 A:9JX401 3.8 11.0 1.0 C2 A:9JX401 3.9 14.7 1.0 C4 A:9JX401 3.9 14.4 1.0 CD1 A:LEU205 4.0 13.1 1.0 CE A:MET88 4.0 17.4 0.5 SD A:MET88 4.1 16.4 0.5 CD1 A:ILE179 4.2 11.1 1.0 CE2 A:PHE209 4.3 11.2 1.0 CG1 A:ILE179 4.3 11.0 1.0 CD1 A:LEU213 4.3 11.8 1.0 C1 A:9JX401 4.4 15.1 1.0 C13 A:9JX401 4.4 9.2 1.0 CD2 A:PHE209 4.5 11.4 1.0 CG A:MET88 4.6 15.1 0.5 C3 A:9JX401 4.7 10.5 1.0 CA A:ALA51 4.8 7.5 1.0 C A:ALA51 4.8 7.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 3L


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Monoacylglycerol Lipase in Complex with Compound 3L within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl411 b:17.4 occ:1.00 O A:HOH791 3.0 26.1 1.0 NH1 A:ARG219 3.2 12.8 1.0 O A:HOH733 3.3 22.4 1.0 CA A:HIS94 3.5 10.7 1.0 CB A:HIS94 3.5 11.7 1.0 CD A:ARG219 3.5 12.5 1.0 CD2 A:HIS94 3.6 13.4 1.0 N A:HIS94 3.8 10.4 1.0 CD1 A:LEU130 3.9 10.7 1.0 CG A:HIS94 3.9 12.7 1.0 CG2 A:VAL97 4.2 9.3 1.0 CZ A:ARG219 4.2 13.5 1.0 CD2 A:PHE93 4.3 9.5 1.0 NE A:ARG219 4.3 13.3 1.0 C A:PHE93 4.4 9.9 1.0 O A:PHE93 4.7 9.9 1.0 O A:HOH773 4.7 28.2 1.0 CG A:ARG219 4.7 12.4 1.0 CG A:LEU130 4.7 10.4 1.0 CB A:LEU130 4.8 9.7 1.0 CB A:ARG219 4.8 11.8 1.0 CB A:PHE93 4.8 9.9 1.0 CB A:VAL97 4.8 9.2 1.0 NE2 A:HIS94 4.9 14.5 1.0 C A:HIS94 4.9 10.5 1.0 CD2 A:LEU130 4.9 10.9 1.0 OD2 A:ASP92 5.0 13.5 1.0

J.Aida, M.Fushimi, T.Kusumoto, H.Sugiyama, N.Arimura, S.Ikeda, M.Sasaki, S.Sogabe, K.Aoyama, T.Koike. Design, Synthesis, and Evaluation of Piperazinyl Pyrrolidin-2-Ones As A Novel Series of Reversible Monoacylglycerol Lipase Inhibitors J. Med. Chem. V. 61 9205 2018.
ISSN: ISSN 1520-4804
PubMed: 30251836
DOI: 10.1021/ACS.JMEDCHEM.8B00824